2,6-Bis(4-methoxyphenyl)imidazo[1,2-a]pyridine

ID: ALA4437739

PubChem CID: 155512679

Max Phase: Preclinical

Molecular Formula: C21H18N2O2

Molecular Weight: 330.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3nc(-c4ccc(OC)cc4)cn3c2)cc1

Standard InChI:  InChI=1S/C21H18N2O2/c1-24-18-8-3-15(4-9-18)17-7-12-21-22-20(14-23(21)13-17)16-5-10-19(25-2)11-6-16/h3-14H,1-2H3

Standard InChI Key:  LSAJHHDEDXZVJP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.9177  -20.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166  -21.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246  -22.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343  -21.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315  -20.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229  -20.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391  -22.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7466  -23.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426  -21.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507  -22.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577  -22.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383  -23.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139  -22.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270  -21.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297  -22.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9438  -23.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602  -23.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635  -22.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444  -21.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294  -21.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099  -20.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097  -19.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806  -22.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3962  -23.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  6  1  1  0
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  8  9  2  0
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 20 21  2  0
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 19 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4437739

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 330.39

Molecular Weight (Monoisotopic): 330.1368

AlogP: 4.69

#Rotatable Bonds: 4

Polar Surface Area: 35.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.14

References

1. Quattrini L, Gelardi ELM, Coviello V, Sartini S, Ferraris DM, Mori M, Nakano I, Garavaglia S, La Motta C..  (2020)  Imidazo[1,2-a]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.,  63  (9): [PMID:32223240] [10.1021/acs.jmedchem.9b01910]

Source

Source(1):

• Scientific Literature